Chemical ID: 6624706

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cc(ccc3C(C)C)C
Chemical ID:
6624706
Name [?]:
[4-[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cc(ccc3C(C)C)C
InChi [?]:
InChI=1/C29H32N2O5/c1-5-16-34-24-13-9-23(10-14-24)29(33)36-25-11-7-22(8-12-25)18-30-31-28(32)19-35-27-17-21(4)6-15-26(27)20(2)3/h6-15,17-18,20H,5,16,19H2,1-4H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,34,35,36,2,30,16,18,7,9,15,19,6,10,31,3,28,20,25,33,29,17,8,5,14,32,27,23,11,21,22,24,12,4,26,13/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:36nCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;s33;s33;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H32N2O5
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.7325
Area:803.958
Solvation:-7.36641
Coulombic:-54.5303
Bond Count [?]
All:38
Single:26
Double:12
Rotors:13
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:488.575
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:7.5
LogP (Chemaxon):6.47

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue